ACCESSION: MSBNK-BAFG-CSL2311095044
RECORD_TITLE: Testosterone; LC-ESI-QTOF; MS2; 60 V
DATE: 2023.11.09
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Testosterone
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₁₉H₂₈O₂
CH$EXACT_MASS: 288.2089
CH$SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O
CH$IUPAC: InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1
CH$LINK: CAS 58-22-0
CH$LINK: INCHIKEY MUMGGOZAMZWBJJ-DYKIIFRCSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.968 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 289.2162
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-0a6s-9400000000-9ff6db8f8b938bafc91c
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  43.0273 2.5 50
  43.0373 0.6 12
  55.0238 2.9 59
  65.043 1.9 38
  67.0605 7.5 152
  69.0392 0.6 12
  69.0744 4.5 91
  77.0434 18.6 378
  79.0587 35 712
  81.0373 1.2 24
  81.0739 20.9 425
  83.0527 2.2 44
  91.0578 17.1 347
  93.0724 6.2 126
  94.0453 1 20
  95.0503 0.5 10
  95.0874 3.6 73
  97.0679 49.1 999
  97.0975 2 40
  103.0549 1.2 24
  105.0718 11.3 229
  107.0509 1.3 26
  107.0866 1.4 28
  108.0584 0.6 12
  109.0674 46 935
  109.1079 0.5 10
  115.0566 1.8 36
  117.0731 2.3 46
  119.0875 3.3 67
  121.0664 1.1 22
  121.1043 0.5 10
  123.0818 6.5 132
  127.0554 0.7 14
  128.0638 2.2 44
  129.0721 2.2 44
  131.0862 2.1 42
  133.1008 0.7 14
  141.0731 1.7 34
  142.0814 0.9 18
  143.0899 1 20
  145.1051 1.4 28
  155.0877 1.2 24
  156.0959 0.5 10
  157.1034 0.6 12
  167.0885 0.6 12
  169.1015 0.6 12
//